# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:39:02 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccccc2)c3ccc(F)cc3
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 4HI  4HI  '(3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxyheptanoic acid'  ligand  67  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4HI
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 4HI  N1    N  NR5    0  -0.520  -0.1547   0.1251   1.3668
 4HI  N3    N  N      0  -0.474  -2.1045  -0.8618   1.1213
 4HI  C4    C  CH2    0  -0.332  -5.9871   0.4523   0.6544
 4HI  C5    C  CR5    0   0.438  -0.8235  -1.0667   1.2719
 4HI  C7    C  CH2    0  -0.346   1.2877   0.2896   1.4320
 4HI  C8    C  CH2    0  -0.490   1.9116   0.3795   0.0417
 4HI  C10   C  CH2    0  -0.471   3.9986   0.6251  -1.3264
 4HI  C13   C  CH3    0  -0.665   0.2101   3.2607   0.5952
 4HI  C15   C  C1     0  -0.401   1.4071  -4.1553   1.2336
 4HI  C17   C  C1     0  -0.301  -7.4392   1.6211  -1.0227
 4HI  C20   C  C1     0  -0.244  -7.7853   1.9703  -2.3205
 4HI  C21   C  C1     0  -0.268  -1.1295  -3.3686   2.0182
 4HI  C24   C  C1     0  -0.396  -0.7350  -4.6804   2.2089
 4HI  C26   C  C1     0  -0.292  -5.5196   0.4458  -1.8412
 4HI  O2    O  O      0  -0.485  -3.8813   2.2479   0.9017
 4HI  N2    N  NH1    0  -0.648  -4.6095   0.1144   0.8867
 4HI  C32   C  C      0   0.096  -6.3048   0.8544  -0.7685
 4HI  C23   C  C1     0  -0.243  -5.8602   0.7983  -3.1413
 4HI  C29   C  C1     0  -0.271  -6.9948   1.5599  -3.3866
 4HI  C2    C  CR5    0  -0.061  -2.2857   0.4871   1.1221
 4HI  C12   C  CR5    0   0.381  -1.0801   1.1350   1.2835
 4HI  C14   C  CH3    0  -0.647  -0.5294   2.8889   2.9832
 4HI  C27   C  C      0   0.023  -0.2765  -2.4225   1.4370
 4HI  C30   C  C      0   0.524   0.5358  -5.0531   1.8137
 4HI  F1    F  F      0  -0.311   0.9303  -6.3208   1.9990
 4HI  C18   C  C1     0  -0.288   0.9957  -2.8436   1.0445
 4HI  C9    C  CH1    0   0.069   3.4270   0.4803   0.0824
 4HI  O4    O  OH1    0  -0.693   3.9211  -0.6633   0.7492
 4HI  C11   C  CH1    0   0.032   5.5016   0.8921  -1.3636
 4HI  O3    O  OH1    0  -0.677   6.2326  -0.1441  -0.7045
 4HI  C35   C  CH2    0  -0.599   6.0087   1.0981  -2.7787
 4HI  C36   C  C      0   0.411   7.4939   1.4983  -2.8626
 4HI  O6    O  OC    -1  -0.618   8.1619   0.9891  -3.7843
 4HI  O7    O  O      0  -0.613   7.8980   2.3266  -2.0222
 4HI  H4    H  HCH2   0   0.275  -6.5810  -0.4230   0.9231
 4HI  H4A   H  HCH2   0   0.254  -6.2955   1.2512   1.3319
 4HI  H6    H  HCH1   0   0.278  -1.7770   3.0700   1.2775
 4HI  H7    H  HCH2   0   0.275   1.5071   1.1874   2.0058
 4HI  H7A   H  HCH2   0   0.288   1.6979  -0.5391   2.0056
 4HI  H8    H  HCH2   0   0.245   1.6182  -0.4830  -0.5638
 4HI  H8A   H  HCH2   0   0.265   1.5147   1.2539  -0.4754
 4HI  H10   H  HCH2   0   0.224   3.7580  -0.2689  -1.9147
 4HI  H10A  H  HCH2   0   0.232   3.4959   1.4635  -1.8173
 4HI  H13   H  HCH3   0   0.222   1.2361   2.9947   0.8480
 4HI  H13A  H  HCH3   0   0.240   0.0411   3.0186  -0.4540
 4HI  H13B  H  HCH3   0   0.249   0.1278   4.3430   0.7013
 4HI  H15   H  H      0   0.285   2.3938  -4.4686   0.9195
 4HI  H21   H  H      0   0.267  -2.1189  -3.0680   2.3332
 4HI  H24   H  H      0   0.284  -1.4041  -5.3981   2.6651
 4HI  H26   H  H      0   0.242  -4.6312  -0.1482  -1.6645
 4HI  HN2   H  HNH1   0   0.405  -4.3378  -0.8551   0.9229
 4HI  H23   H  H      0   0.253  -5.2350   0.4766  -3.9648
 4HI  H29   H  H      0   0.253  -7.2599   1.8335  -4.3996
 4HI  H14   H  HCH3   0   0.224   0.4187   2.4607   3.3107
 4HI  H14A  H  HCH3   0   0.238  -0.4728   3.9666   3.1419
 4HI  H14B  H  HCH3   0   0.237  -1.3152   2.4946   3.6278
 4HI  H18   H  H      0   0.272   1.6986  -2.1748   0.5725
 4HI  H9    H  HCH1   0   0.189   3.6941   1.3933   0.6422
 4HI  HO4   H  HOH1   0   0.446   4.8693  -0.7065   0.5561
 4HI  H11   H  HCH1   0   0.222   5.7107   1.7961  -0.7854
 4HI  HO3   H  HOH1   0   0.449   6.2555  -0.9122  -1.2873
 4HI  H35   H  HCH2   0   0.210   5.8195   0.1990  -3.3754
 4HI  H35A  H  HCH2   0   0.237   5.4163   1.8953  -3.2424
 4HI  C6    C  CH1    0  -0.363  -0.8236   2.5980   1.5065
 4HI  C3    C  C      0   0.481  -3.6418   1.0466   0.9624
 4HI  H17   H  H      0   0.247  -8.0582   1.9518  -0.1959
 4HI  H20   H  H      0   0.253  -8.6699   2.5686  -2.4987

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 4HI  C12  N1    aromatic  1.372  0.020  1.372
 4HI  N1   C5    aromatic  1.370  0.020  1.370
 4HI  N1   C7    single    1.453  0.020  1.453
 4HI  C2   N3    aromatic  1.361  0.020  1.361
 4HI  N3   C5    aromatic  1.306  0.020  1.306
 4HI  C32  C4    single    1.512  0.020  1.512
 4HI  C4   N2    single    1.437  0.020  1.437
 4HI  C4   H4    single    0.970  0.020  1.090
 4HI  C4   H4A   single    0.970  0.020  1.090
 4HI  C5   C27   single    1.471  0.020  1.471
 4HI  C13  C6    single    1.529  0.020  1.529
 4HI  C6   C14   single    1.534  0.020  1.534
 4HI  C6   C12   single    1.502  0.020  1.502
 4HI  C6   H6    single    0.970  0.020  1.090
 4HI  C7   C8    single    1.526  0.020  1.526
 4HI  C7   H7    single    0.970  0.020  1.090
 4HI  C7   H7A   single    0.970  0.020  1.090
 4HI  C8   C9    single    1.519  0.020  1.519
 4HI  C8   H8    single    0.970  0.020  1.090
 4HI  C8   H8A   single    0.970  0.020  1.090
 4HI  C9   C10   single    1.527  0.020  1.527
 4HI  C10  C11   single    1.527  0.020  1.527
 4HI  C10  H10   single    0.970  0.020  1.090
 4HI  C10  H10A  single    0.970  0.020  1.090
 4HI  C13  H13   single    0.970  0.020  1.090
 4HI  C13  H13A  single    0.970  0.020  1.090
 4HI  C13  H13B  single    0.970  0.020  1.090
 4HI  C18  C15   aromatic  1.388  0.020  1.388
 4HI  C15  C30   aromatic  1.379  0.020  1.379
 4HI  C15  H15   single    0.930  0.020  1.080
 4HI  C20  C17   aromatic  1.388  0.020  1.388
 4HI  C17  C32   aromatic  1.393  0.020  1.393
 4HI  C17  H17   single    0.930  0.020  1.080
 4HI  C20  C29   aromatic  1.389  0.020  1.389
 4HI  C20  H20   single    0.930  0.020  1.080
 4HI  C27  C21   aromatic  1.400  0.020  1.400
 4HI  C21  C24   aromatic  1.383  0.020  1.383
 4HI  C21  H21   single    0.930  0.020  1.080
 4HI  C24  C30   aromatic  1.382  0.020  1.382
 4HI  C24  H24   single    0.930  0.020  1.080
 4HI  C23  C26   aromatic  1.389  0.020  1.389
 4HI  C32  C26   aromatic  1.391  0.020  1.391
 4HI  C26  H26   single    0.930  0.020  1.080
 4HI  O2   C3    double    1.226  0.020  1.226
 4HI  N2   C3    single    1.346  0.020  1.346
 4HI  C3   C2    single    1.476  0.020  1.476
 4HI  N2   HN2   single    0.860  0.020  1.020
 4HI  C29  C23   aromatic  1.388  0.020  1.388
 4HI  C23  H23   single    0.930  0.020  1.080
 4HI  C29  H29   single    0.930  0.020  1.080
 4HI  C2   C12   aromatic  1.378  0.020  1.378
 4HI  C14  H14   single    0.970  0.020  1.090
 4HI  C14  H14A  single    0.970  0.020  1.090
 4HI  C14  H14B  single    0.970  0.020  1.090
 4HI  C27  C18   aromatic  1.396  0.020  1.396
 4HI  C30  F1    single    1.341  0.020  1.341
 4HI  C18  H18   single    0.930  0.020  1.080
 4HI  O4   C9    single    1.413  0.020  1.413
 4HI  C9   H9    single    0.970  0.020  1.090
 4HI  O4   HO4   single    0.850  0.020  0.980
 4HI  C11  C35   single    1.517  0.020  1.517
 4HI  C11  O3    single    1.429  0.020  1.429
 4HI  C11  H11   single    0.970  0.020  1.090
 4HI  O3   HO3   single    0.850  0.020  0.980
 4HI  C35  C36   single    1.540  0.020  1.540
 4HI  C35  H35   single    0.970  0.020  1.090
 4HI  C35  H35A  single    0.970  0.020  1.090
 4HI  O7   C36   deloc     1.247  0.020  1.247
 4HI  C36  O6    deloc     1.247  0.020  1.247

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 4HI  C12   N1   C7    126.07  3.000
 4HI  C7    N1   C5    125.89  3.000
 4HI  C12   N1   C5    107.86  3.000
 4HI  C2    N3   C5    106.62  3.000
 4HI  H4A   C4   H4    106.28  3.000
 4HI  H4A   C4   C32   109.26  3.000
 4HI  H4    C4   C32   109.30  3.000
 4HI  H4A   C4   N2    110.02  3.000
 4HI  H4    C4   N2    107.05  3.000
 4HI  C32   C4   N2    114.58  3.000
 4HI  C27   C5   N3    121.48  3.000
 4HI  C27   C5   N1    127.76  3.000
 4HI  N3    C5   N1    110.51  3.000
 4HI  H7A   C7   H7    105.93  3.000
 4HI  H7A   C7   C8    111.77  3.000
 4HI  H7    C7   C8    110.45  3.000
 4HI  H7A   C7   N1    108.15  3.000
 4HI  H7    C7   N1    108.50  3.000
 4HI  C8    C7   N1    111.81  3.000
 4HI  H8A   C8   H8    105.79  3.000
 4HI  H8A   C8   C9    108.81  3.000
 4HI  H8    C8   C9    109.55  3.000
 4HI  H8A   C8   C7    109.29  3.000
 4HI  H8    C8   C7    110.37  3.000
 4HI  C9    C8   C7    112.78  3.000
 4HI  H10A  C10  H10   106.45  3.000
 4HI  H10A  C10  C11   107.90  3.000
 4HI  H10   C10  C11   110.20  3.000
 4HI  H10A  C10  C9    108.34  3.000
 4HI  H10   C10  C9    109.59  3.000
 4HI  C11   C10  C9    114.05  3.000
 4HI  H13B  C13  H13A  107.60  3.000
 4HI  H13B  C13  H13   106.91  3.000
 4HI  H13A  C13  H13   108.37  3.000
 4HI  H13B  C13  C6    108.73  3.000
 4HI  H13A  C13  C6    111.87  3.000
 4HI  H13   C13  C6    113.10  3.000
 4HI  H15   C15  C18   120.30  3.000
 4HI  H15   C15  C30   120.65  3.000
 4HI  C18   C15  C30   119.04  3.000
 4HI  H17   C17  C32   119.58  3.000
 4HI  H17   C17  C20   119.60  3.000
 4HI  C32   C17  C20   120.82  3.000
 4HI  H20   C20  C29   120.13  3.000
 4HI  H20   C20  C17   119.78  3.000
 4HI  C29   C20  C17   120.09  3.000
 4HI  H21   C21  C27   119.39  3.000
 4HI  H21   C21  C24   118.99  3.000
 4HI  C27   C21  C24   121.62  3.000
 4HI  H24   C24  C30   120.68  3.000
 4HI  H24   C24  C21   120.72  3.000
 4HI  C30   C24  C21   118.60  3.000
 4HI  H26   C26  C23   119.52  3.000
 4HI  H26   C26  C32   119.89  3.000
 4HI  C23   C26  C32   120.58  3.000
 4HI  HN2   N2   C3    118.08  3.000
 4HI  HN2   N2   C4    119.37  3.000
 4HI  C3    N2   C4    122.37  3.000
 4HI  C26   C32  C17   118.75  3.000
 4HI  C26   C32  C4    121.93  3.000
 4HI  C17   C32  C4    119.29  3.000
 4HI  H23   C23  C29   120.03  3.000
 4HI  H23   C23  C26   119.66  3.000
 4HI  C29   C23  C26   120.32  3.000
 4HI  H29   C29  C23   120.28  3.000
 4HI  H29   C29  C20   120.28  3.000
 4HI  C23   C29  C20   119.44  3.000
 4HI  C12   C2   C3    129.67  3.000
 4HI  C12   C2   N3    110.46  3.000
 4HI  C3    C2   N3    119.87  3.000
 4HI  C2    C12  C6    128.67  3.000
 4HI  C2    C12  N1    104.54  3.000
 4HI  C6    C12  N1    126.34  3.000
 4HI  H14B  C14  H14A  107.98  3.000
 4HI  H14B  C14  H14   107.89  3.000
 4HI  H14A  C14  H14   107.40  3.000
 4HI  H14B  C14  C6    111.25  3.000
 4HI  H14A  C14  C6    109.72  3.000
 4HI  H14   C14  C6    112.42  3.000
 4HI  C18   C27  C21   117.90  3.000
 4HI  C18   C27  C5    125.81  3.000
 4HI  C21   C27  C5    116.28  3.000
 4HI  F1    C30  C24   119.09  3.000
 4HI  F1    C30  C15   119.20  3.000
 4HI  C24   C30  C15   121.71  3.000
 4HI  H18   C18  C27   121.98  3.000
 4HI  H18   C18  C15   116.90  3.000
 4HI  C27   C18  C15   121.12  3.000
 4HI  H9    C9   O4    110.21  3.000
 4HI  H9    C9   C10   107.39  3.000
 4HI  O4    C9   C10   112.41  3.000
 4HI  H9    C9   C8    108.05  3.000
 4HI  O4    C9   C8    107.93  3.000
 4HI  C10   C9   C8    110.79  3.000
 4HI  HO4   O4   C9    106.52  3.000
 4HI  H11   C11  C35   108.49  3.000
 4HI  H11   C11  O3    104.94  3.000
 4HI  C35   C11  O3    110.95  3.000
 4HI  H11   C11  C10   108.66  3.000
 4HI  O3    C11  C10   111.44  3.000
 4HI  C35   C11  C10   112.05  3.000
 4HI  HO3   O3   C11   108.11  3.000
 4HI  H35A  C35  H35   105.85  3.000
 4HI  H35A  C35  C36   108.00  3.000
 4HI  H35   C35  C36   110.49  3.000
 4HI  H35A  C35  C11   108.22  3.000
 4HI  H35   C35  C11   109.81  3.000
 4HI  C36   C35  C11   114.10  3.000
 4HI  O7    C36  O6    126.56  3.000
 4HI  O6    C36  C35   116.79  3.000
 4HI  O7    C36  C35   116.63  3.000
 4HI  H6    C6   C14   106.76  3.000
 4HI  H6    C6   C12   103.98  3.000
 4HI  C14   C6   C12   111.13  3.000
 4HI  H6    C6   C13   106.19  3.000
 4HI  C12   C6   C13   116.69  3.000
 4HI  C14   C6   C13   111.22  3.000
 4HI  C2    C3   N2    113.84  3.000
 4HI  C2    C3   O2    123.79  3.000
 4HI  N2    C3   O2    122.36  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 4HI  CONST_01  N3   C2   C12  N1      0.00   0.0  0
 4HI  CONST_02  C2   N3   C5   N1      0.00   0.0  0
 4HI  CONST_05  C12  N1   C5   N3      0.00   0.0  0
 4HI  CONST_08  C2   C12  N1   C5      0.00   0.0  0
 4HI  CONST_09  C12  C2   N3   C5      0.00   0.0  0
 4HI  CONST_10  C24  C21  C27  C5    180.00   0.0  0
 4HI  CONST_11  C15  C18  C27  C5    180.00   0.0  0
 4HI  CONST_12  C21  C27  C18  C15     0.00   0.0  0
 4HI  CONST_13  C21  C24  C30  C15     0.00   0.0  0
 4HI  CONST_14  C23  C29  C20  C17     0.00   0.0  0
 4HI  CONST_15  C23  C26  C32  C17     0.00   0.0  0
 4HI  CONST_16  C26  C32  C17  C20     0.00   0.0  0
 4HI  CONST_17  C26  C23  C29  C20     0.00   0.0  0
 4HI  CONST_18  C18  C27  C21  C24     0.00   0.0  0
 4HI  CONST_19  C18  C15  C30  C24     0.00   0.0  0
 4HI  CONST_20  C29  C20  C17  C32     0.00   0.0  0
 4HI  CONST_21  C29  C23  C26  C32     0.00   0.0  0
 4HI  CONST_22  C27  C5   N3   C2    180.00   0.0  0
 4HI  CONST_23  C27  C5   N1   C12   180.00   0.0  0
 4HI  CONST_24  C30  C24  C21  C27     0.00   0.0  0
 4HI  CONST_25  C30  C15  C18  C27     0.00   0.0  0
 4HI  CONST_26  C3   C2   C12  N1    180.00   0.0  0
 4HI  CONST_27  C6   C12  C2   N3    180.00   0.0  0
 4HI  CONST_28  C7   N1   C5   N3    180.00   0.0  0
 4HI  CONST_29  C20  C17  C32  C4    180.00   0.0  0
 4HI  CONST_30  C23  C26  C32  C4    180.00   0.0  0
 4HI  CONST_31  C6   C12  N1   C5    180.00   0.0  0
 4HI  CONST_32  C3   C2   N3   C5    180.00   0.0  0
 4HI  CONST_33  C2   C12  N1   C7    180.00   0.0  0
 4HI  CONST_34  C27  C5   N1   C7      0.00   0.0  0
 4HI  CONST_35  F1   C30  C24  C21   180.00   0.0  0
 4HI  CONST_36  C18  C15  C30  F1    180.00   0.0  0
 4HI  CONST_37  H21  C21  C27  C5      0.00   0.0  0
 4HI  CONST_38  H18  C18  C27  C5      0.00   0.0  0
 4HI  CONST_39  H24  C24  C30  C15   180.00   0.0  0
 4HI  CONST_40  H29  C29  C20  C17   180.00   0.0  0
 4HI  CONST_41  H26  C26  C32  C17   180.00   0.0  0
 4HI  CONST_42  H23  C23  C29  C20   180.00   0.0  0
 4HI  CONST_43  H15  C15  C30  C24   180.00   0.0  0
 4HI  CONST_44  H17  C17  C32  C26   180.00   0.0  0
 4HI  CONST_45  H20  C20  C17  C32   180.00   0.0  0
 4HI  CONST_46  C2   C3   N2   C4    180.00   0.0  0
 4HI  CONST_47  HN2  N2   C3   C2      0.00   0.0  0
 4HI  CONST_48  O2   C3   N2   C4      0.00   0.0  0
 4HI  Var_01    C13  C6   C12  N1     59.35  30.0  2
 4HI  Var_02    O2   C3   C2   N3   -177.12  30.0  2
 4HI  Var_03    C8   C7   N1   C5     87.70  30.0  2
 4HI  Var_04    N2   C4   C32  C17  -158.16  30.0  2
 4HI  Var_05    C9   C8   C7   N1   -177.05  30.0  3
 4HI  Var_06    C32  C4   N2   C3     74.69  30.0  2
 4HI  Var_07    H13  C13  C6   C12   -74.56  30.0  3
 4HI  Var_08    H14  C14  C6   C12    67.72  30.0  3
 4HI  Var_09    O7   C36  C35  C11   -41.30  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 4HI  chir_01  C9   C8  C10  O4   positiv
 4HI  chir_02  C11  O3  C35  C10  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 4HI  plan-1  N1   0.020
 4HI  plan-1  N3   0.020
 4HI  plan-1  C5   0.020
 4HI  plan-1  C7   0.020
 4HI  plan-1  C2   0.020
 4HI  plan-1  C12  0.020
 4HI  plan-1  C27  0.020
 4HI  plan-1  C6   0.020
 4HI  plan-1  C3   0.020
 4HI  plan-2  C4   0.020
 4HI  plan-2  C17  0.020
 4HI  plan-2  C20  0.020
 4HI  plan-2  C26  0.020
 4HI  plan-2  C32  0.020
 4HI  plan-2  C23  0.020
 4HI  plan-2  C29  0.020
 4HI  plan-2  H26  0.020
 4HI  plan-2  H23  0.020
 4HI  plan-2  H29  0.020
 4HI  plan-2  H17  0.020
 4HI  plan-2  H20  0.020
 4HI  plan-3  C5   0.020
 4HI  plan-3  C15  0.020
 4HI  plan-3  C21  0.020
 4HI  plan-3  C24  0.020
 4HI  plan-3  C27  0.020
 4HI  plan-3  C30  0.020
 4HI  plan-3  F1   0.020
 4HI  plan-3  C18  0.020
 4HI  plan-3  H15  0.020
 4HI  plan-3  H21  0.020
 4HI  plan-3  H24  0.020
 4HI  plan-3  H18  0.020
 4HI  plan-4  C4   0.020
 4HI  plan-4  O2   0.020
 4HI  plan-4  N2   0.020
 4HI  plan-4  C2   0.020
 4HI  plan-4  HN2  0.020
 4HI  plan-4  C3   0.020
 4HI  plan-5  C35  0.020
 4HI  plan-5  C36  0.020
 4HI  plan-5  O6   0.020
 4HI  plan-5  O7   0.020

